REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2orw_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGKLTVITGP MYSGKTTELL SFVEIYKLGK KKVAVFKPKX XXXXHSTMIV DATA SEQUENCE SXXXXGVEAH VIERPEEMRK YIEEDTRGVF IDEVQFFNPS LFEVVKDLLD DATA SEQUENCE RGIDVFCAGL DLTHKQNPFE TTALLLSLAD TVIKKKAVCH RCGEYNATLT DATA SEQUENCE LKVAGGEEEI DVGGQEKYIA VCRDCYNTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.572 174.600 -0.047 0.000 1.055 2 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 2 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 3 G N 0.688 109.450 108.800 -0.064 0.000 2.539 3 G HA2 0.540 4.501 3.960 0.002 0.000 0.258 3 G HA3 0.540 4.501 3.960 0.002 0.000 0.258 3 G C -0.799 174.023 174.900 -0.129 0.000 1.202 3 G CA -0.560 44.489 45.100 -0.086 0.000 0.851 3 G HN 0.638 nan 8.290 nan 0.000 0.556 4 K N -0.004 120.291 120.400 -0.176 0.000 2.207 4 K HA 0.399 4.720 4.320 0.002 0.000 0.255 4 K C -1.111 175.268 176.600 -0.368 0.000 0.941 4 K CA -0.914 55.237 56.287 -0.228 0.000 0.825 4 K CB 2.501 34.882 32.500 -0.198 0.000 1.119 4 K HN 0.289 nan 8.250 nan 0.000 0.430 5 L N 1.363 122.388 121.223 -0.331 0.000 2.296 5 L HA 0.381 4.723 4.340 0.002 0.000 0.286 5 L C -0.758 175.883 176.870 -0.382 0.000 1.023 5 L CA 0.255 54.863 54.840 -0.386 0.000 0.812 5 L CB 1.558 43.459 42.059 -0.265 0.000 1.223 5 L HN 0.485 nan 8.230 nan 0.000 0.421 6 T N 4.797 119.036 114.554 -0.525 0.000 2.779 6 T HA 0.607 4.958 4.350 0.002 0.000 0.280 6 T C -0.708 173.877 174.700 -0.192 0.000 0.987 6 T CA -0.367 61.513 62.100 -0.366 0.000 0.966 6 T CB 1.363 69.913 68.868 -0.529 0.000 0.933 6 T HN 0.359 nan 8.240 nan 0.000 0.442 7 V N 5.035 124.902 119.914 -0.079 0.000 2.448 7 V HA 0.518 4.640 4.120 0.002 0.000 0.295 7 V C -0.302 175.818 176.094 0.042 0.000 1.025 7 V CA -0.821 61.470 62.300 -0.015 0.000 0.859 7 V CB 1.538 33.352 31.823 -0.016 0.000 0.988 7 V HN 0.795 nan 8.190 nan 0.000 0.431 8 I N 4.228 124.844 120.570 0.078 0.000 2.355 8 I HA 0.586 4.757 4.170 0.002 0.000 0.288 8 I C 0.152 176.302 176.117 0.055 0.000 0.999 8 I CA 0.231 61.593 61.300 0.103 0.000 1.163 8 I CB 1.833 39.936 38.000 0.171 0.000 1.316 8 I HN 0.652 nan 8.210 nan 0.000 0.454 9 T N 3.528 118.106 114.554 0.040 0.000 2.841 9 T HA 0.923 5.274 4.350 0.002 0.000 0.296 9 T C -0.553 174.152 174.700 0.008 0.000 1.166 9 T CA -0.108 61.999 62.100 0.012 0.000 1.007 9 T CB 1.945 70.819 68.868 0.009 0.000 1.253 9 T HN 0.972 nan 8.240 nan 0.000 0.511 10 G N 1.678 110.474 108.800 -0.006 0.000 2.369 10 G HA2 0.364 4.325 3.960 0.002 0.000 0.293 10 G HA3 0.364 4.325 3.960 0.002 0.000 0.293 10 G C -3.382 171.507 174.900 -0.018 0.000 1.301 10 G CA -0.519 44.576 45.100 -0.008 0.000 0.913 10 G HN 0.669 nan 8.290 nan 0.000 0.540 11 P HA 0.420 nan 4.420 nan 0.000 0.293 11 P C 0.333 177.594 177.300 -0.066 0.000 1.304 11 P CA -0.499 62.594 63.100 -0.011 0.000 0.767 11 P CB 0.565 32.288 31.700 0.038 0.000 1.247 12 M N -1.408 118.111 119.600 -0.136 0.000 2.232 12 M HA 0.035 4.516 4.480 0.002 0.000 0.321 12 M C 0.211 176.381 176.300 -0.216 0.000 1.101 12 M CA 0.712 55.791 55.300 -0.368 0.000 1.181 12 M CB -0.653 31.530 32.600 -0.696 0.000 1.432 12 M HN 0.396 nan 8.290 nan 0.000 0.457 13 Y N -1.668 118.652 120.300 0.033 0.000 4.668 13 Y HA -0.261 4.290 4.550 0.002 0.000 0.234 13 Y C 1.576 177.520 175.900 0.073 0.000 1.056 13 Y CA 0.815 58.950 58.100 0.060 0.000 2.025 13 Y CB -2.859 35.652 38.460 0.084 0.000 1.613 13 Y HN 0.816 nan 8.280 nan 0.000 0.653 14 S N -1.043 114.727 115.700 0.117 0.000 2.556 14 S HA 0.501 4.972 4.470 0.002 0.000 0.216 14 S C 1.672 176.339 174.600 0.112 0.000 0.970 14 S CA 0.569 58.841 58.200 0.120 0.000 0.912 14 S CB 0.681 63.918 63.200 0.061 0.000 0.790 14 S HN 1.642 nan 8.310 nan 0.000 0.504 15 G N 1.742 110.594 108.800 0.087 0.000 2.137 15 G HA2 -0.268 3.693 3.960 0.002 0.000 0.237 15 G HA3 -0.268 3.693 3.960 0.002 0.000 0.237 15 G C 0.664 175.594 174.900 0.051 0.000 1.002 15 G CA 0.406 45.548 45.100 0.069 0.000 0.702 15 G HN 0.522 nan 8.290 nan 0.000 0.515 16 K N -0.590 119.831 120.400 0.035 0.000 2.002 16 K HA -0.051 4.270 4.320 0.002 0.000 0.209 16 K C 2.591 179.219 176.600 0.047 0.000 1.048 16 K CA 1.803 58.115 56.287 0.042 0.000 0.930 16 K CB -0.335 32.170 32.500 0.009 0.000 0.714 16 K HN 0.318 nan 8.250 nan 0.000 0.438 17 T N 0.955 115.521 114.554 0.020 0.000 2.746 17 T HA -0.122 4.229 4.350 0.002 0.000 0.267 17 T C 1.941 176.649 174.700 0.014 0.000 1.039 17 T CA 1.755 63.867 62.100 0.019 0.000 1.142 17 T CB -0.391 68.475 68.868 -0.003 0.000 0.866 17 T HN 0.278 nan 8.240 nan 0.000 0.444 18 T N 1.539 116.098 114.554 0.008 0.000 2.665 18 T HA -0.169 4.182 4.350 0.002 0.000 0.268 18 T C 1.937 176.621 174.700 -0.027 0.000 1.035 18 T CA 1.729 63.822 62.100 -0.011 0.000 1.151 18 T CB -0.285 68.581 68.868 -0.003 0.000 0.862 18 T HN 0.559 nan 8.240 nan 0.000 0.438 19 E N 0.295 120.497 120.200 0.003 0.000 2.106 19 E HA -0.090 4.261 4.350 0.002 0.000 0.192 19 E C 2.092 178.719 176.600 0.046 0.000 0.984 19 E CA 0.599 56.987 56.400 -0.021 0.000 0.806 19 E CB -0.250 29.488 29.700 0.063 0.000 0.750 19 E HN 0.291 nan 8.360 nan 0.000 0.458 20 L N 0.621 121.933 121.223 0.148 0.000 2.017 20 L HA -0.140 4.201 4.340 0.002 0.000 0.208 20 L C 2.055 178.969 176.870 0.073 0.000 1.073 20 L CA 1.628 56.614 54.840 0.243 0.000 0.745 20 L CB -0.377 41.799 42.059 0.195 0.000 0.894 20 L HN 0.259 nan 8.230 nan 0.000 0.432 21 L N -1.287 119.916 121.223 -0.034 0.000 2.131 21 L HA -0.190 4.151 4.340 0.002 0.000 0.210 21 L C 2.462 179.231 176.870 -0.169 0.000 1.092 21 L CA 1.196 55.957 54.840 -0.132 0.000 0.759 21 L CB -0.675 41.323 42.059 -0.102 0.000 0.903 21 L HN 0.240 nan 8.230 nan 0.000 0.435 22 S N -0.293 115.304 115.700 -0.171 0.000 2.370 22 S HA -0.143 4.329 4.470 0.002 0.000 0.226 22 S C 1.759 176.203 174.600 -0.261 0.000 1.033 22 S CA 1.366 59.420 58.200 -0.244 0.000 1.011 22 S CB -0.316 62.686 63.200 -0.331 0.000 0.852 22 S HN 0.242 nan 8.310 nan 0.000 0.457 23 F N 1.310 121.170 119.950 -0.151 0.000 2.186 23 F HA -0.036 4.492 4.527 0.002 0.000 0.299 23 F C 2.373 177.977 175.800 -0.326 0.000 1.090 23 F CA 0.229 58.102 58.000 -0.212 0.000 1.307 23 F CB -1.024 37.700 39.000 -0.459 0.000 1.019 23 F HN -0.011 nan 8.300 nan 0.000 0.489 24 V N 0.018 119.625 119.914 -0.512 0.000 2.287 24 V HA -0.322 3.799 4.120 0.002 0.000 0.248 24 V C 2.412 178.311 176.094 -0.324 0.000 1.053 24 V CA 2.270 64.023 62.300 -0.911 0.000 1.027 24 V CB -0.631 30.687 31.823 -0.842 0.000 0.646 24 V HN 0.368 nan 8.190 nan 0.000 0.447 25 E N -0.075 120.005 120.200 -0.200 0.000 2.077 25 E HA -0.221 4.130 4.350 0.002 0.000 0.193 25 E C 2.219 178.804 176.600 -0.025 0.000 0.989 25 E CA 1.552 57.889 56.400 -0.105 0.000 0.800 25 E CB -0.158 29.480 29.700 -0.104 0.000 0.746 25 E HN 0.621 nan 8.360 nan 0.000 0.452 26 I N 0.231 120.817 120.570 0.027 0.000 2.163 26 I HA -0.315 3.856 4.170 0.002 0.000 0.243 26 I C 2.091 178.267 176.117 0.098 0.000 1.085 26 I CA 1.321 62.669 61.300 0.081 0.000 1.347 26 I CB -0.358 37.737 38.000 0.159 0.000 1.044 26 I HN 0.196 nan 8.210 nan 0.000 0.408 27 Y N 1.032 121.343 120.300 0.017 0.000 2.200 27 Y HA -0.205 4.346 4.550 0.001 0.000 0.290 27 Y C 2.531 178.440 175.900 0.015 0.000 1.137 27 Y CA 1.375 59.512 58.100 0.063 0.000 1.163 27 Y CB -0.471 38.088 38.460 0.165 0.000 0.988 27 Y HN 0.037 nan 8.280 nan 0.000 0.518 28 K N -0.112 120.352 120.400 0.105 0.000 2.057 28 K HA -0.151 4.170 4.320 0.002 0.000 0.207 28 K C 1.994 178.603 176.600 0.015 0.000 1.049 28 K CA 1.352 57.660 56.287 0.035 0.000 0.931 28 K CB -0.453 32.034 32.500 -0.022 0.000 0.714 28 K HN 0.258 nan 8.250 nan 0.000 0.440 29 L N 0.059 121.283 121.223 0.003 0.000 2.127 29 L HA -0.137 4.204 4.340 0.002 0.000 0.211 29 L C 2.228 179.092 176.870 -0.010 0.000 1.089 29 L CA 1.243 56.078 54.840 -0.009 0.000 0.757 29 L CB -0.471 41.579 42.059 -0.015 0.000 0.899 29 L HN 0.334 nan 8.230 nan 0.000 0.434 30 G N -1.506 107.285 108.800 -0.016 0.000 2.920 30 G HA2 -0.086 3.876 3.960 0.002 0.000 0.208 30 G HA3 -0.086 3.876 3.960 0.002 0.000 0.208 30 G C 0.552 175.447 174.900 -0.007 0.000 1.159 30 G CA -0.234 44.848 45.100 -0.030 0.000 0.784 30 G HN 0.185 nan 8.290 nan 0.000 0.535 31 K N -0.334 120.073 120.400 0.013 0.000 3.096 31 K HA -0.163 4.158 4.320 0.002 0.000 0.266 31 K C -0.115 176.513 176.600 0.047 0.000 1.043 31 K CA 0.904 57.206 56.287 0.026 0.000 0.758 31 K CB -1.710 30.799 32.500 0.016 0.000 1.260 31 K HN 0.526 nan 8.250 nan 0.000 0.481 32 K N 0.874 121.320 120.400 0.077 0.000 2.206 32 K HA 0.277 4.599 4.320 0.002 0.000 0.264 32 K C 0.243 176.954 176.600 0.184 0.000 0.967 32 K CA -1.030 55.337 56.287 0.132 0.000 0.844 32 K CB 1.441 34.034 32.500 0.156 0.000 1.099 32 K HN -0.137 nan 8.250 nan 0.000 0.441 33 K N 2.413 122.910 120.400 0.162 0.000 2.401 33 K HA 0.096 4.417 4.320 0.002 0.000 0.278 33 K C -0.590 176.136 176.600 0.210 0.000 1.018 33 K CA -0.198 56.180 56.287 0.151 0.000 0.981 33 K CB 0.499 33.072 32.500 0.122 0.000 0.933 33 K HN 0.474 nan 8.250 nan 0.000 0.477 34 V N 0.164 120.186 119.914 0.180 0.000 3.074 34 V HA 0.969 5.090 4.120 0.002 0.000 0.314 34 V C -0.912 175.279 176.094 0.163 0.000 1.117 34 V CA -0.854 61.585 62.300 0.231 0.000 1.014 34 V CB 1.756 33.692 31.823 0.188 0.000 1.057 34 V HN 0.807 nan 8.190 nan 0.000 0.438 35 A N 2.050 124.988 122.820 0.198 0.000 2.381 35 A HA 0.858 5.179 4.320 0.002 0.000 0.299 35 A C -1.043 176.477 177.584 -0.107 0.000 1.049 35 A CA -0.583 51.471 52.037 0.029 0.000 0.715 35 A CB 1.783 20.877 19.000 0.156 0.000 1.222 35 A HN 1.410 nan 8.150 nan 0.000 0.428 36 V N 2.503 122.150 119.914 -0.445 0.000 2.487 36 V HA 0.688 4.809 4.120 0.002 0.000 0.298 36 V C -1.072 174.655 176.094 -0.611 0.000 1.028 36 V CA -0.311 61.804 62.300 -0.308 0.000 0.860 36 V CB 1.039 32.720 31.823 -0.236 0.000 0.991 36 V HN 0.736 nan 8.190 nan 0.000 0.427 37 F N 3.264 123.286 119.950 0.119 0.000 2.577 37 F HA 0.788 5.317 4.527 0.003 0.000 0.318 37 F C 0.041 175.950 175.800 0.182 0.000 1.065 37 F CA -0.826 57.257 58.000 0.139 0.000 0.929 37 F CB 2.266 41.356 39.000 0.149 0.000 1.237 37 F HN 0.480 nan 8.300 nan 0.000 0.468 38 K N 1.329 121.965 120.400 0.393 0.000 2.532 38 K HA 0.649 4.970 4.320 0.002 0.000 0.265 38 K C -3.515 173.214 176.600 0.214 0.000 0.948 38 K CA -2.045 54.404 56.287 0.269 0.000 0.842 38 K CB 2.737 35.291 32.500 0.090 0.000 1.392 38 K HN 0.161 nan 8.250 nan 0.000 0.436 39 P HA 0.105 nan 4.420 nan 0.000 0.277 39 P C -0.920 176.303 177.300 -0.128 0.000 1.240 39 P CA -0.407 62.446 63.100 -0.412 0.000 0.798 39 P CB 1.158 32.294 31.700 -0.939 0.000 0.979 47 S N 2.869 118.469 115.700 -0.167 0.000 2.594 47 S HA 0.164 4.635 4.470 0.002 0.000 0.322 47 S C 1.253 175.721 174.600 -0.220 0.000 1.085 47 S CA 0.102 58.221 58.200 -0.136 0.000 1.116 47 S CB 0.625 63.788 63.200 -0.062 0.000 0.979 47 S HN 0.654 nan 8.310 nan 0.000 0.465 48 T N 2.382 116.790 114.554 -0.243 0.000 3.160 48 T HA 0.214 4.565 4.350 0.002 0.000 0.257 48 T C 0.834 175.443 174.700 -0.153 0.000 1.147 48 T CA 0.162 62.123 62.100 -0.232 0.000 1.064 48 T CB -0.230 68.525 68.868 -0.189 0.000 0.949 48 T HN 0.558 nan 8.240 nan 0.000 0.526 49 M N 1.865 121.398 119.600 -0.112 0.000 2.162 49 M HA 0.388 4.869 4.480 0.002 0.000 0.356 49 M C -0.685 175.568 176.300 -0.080 0.000 1.303 49 M CA -0.287 54.960 55.300 -0.089 0.000 1.116 49 M CB 0.768 33.331 32.600 -0.062 0.000 1.632 49 M HN 0.204 nan 8.290 nan 0.000 0.469 50 I N 4.552 125.071 120.570 -0.084 0.000 2.307 50 I HA 0.319 4.490 4.170 0.002 0.000 0.289 50 I C -0.642 175.440 176.117 -0.059 0.000 1.021 50 I CA -0.466 60.796 61.300 -0.064 0.000 1.224 50 I CB 1.297 39.259 38.000 -0.064 0.000 1.376 50 I HN 0.327 nan 8.210 nan 0.000 0.470 51 V N 6.457 126.346 119.914 -0.041 0.000 2.841 51 V HA 0.660 4.782 4.120 0.002 0.000 0.310 51 V C -0.251 175.830 176.094 -0.021 0.000 1.090 51 V CA -0.092 62.188 62.300 -0.034 0.000 0.930 51 V CB 2.514 34.319 31.823 -0.029 0.000 1.014 51 V HN 0.835 nan 8.190 nan 0.000 0.425 58 V N -1.961 117.888 119.914 -0.108 0.000 3.040 58 V HA 0.892 5.013 4.120 0.002 0.000 0.312 58 V C 0.031 176.038 176.094 -0.146 0.000 1.115 58 V CA -1.093 61.127 62.300 -0.134 0.000 0.998 58 V CB 1.857 33.576 31.823 -0.174 0.000 1.042 58 V HN 1.092 nan 8.190 nan 0.000 0.433 59 E N 2.467 122.568 120.200 -0.165 0.000 2.360 59 E HA 0.601 4.953 4.350 0.002 0.000 0.269 59 E C -0.150 176.271 176.600 -0.298 0.000 1.022 59 E CA -0.201 56.078 56.400 -0.202 0.000 0.887 59 E CB 1.400 30.985 29.700 -0.191 0.000 0.990 59 E HN 1.213 nan 8.360 nan 0.000 0.426 60 A N 3.394 126.027 122.820 -0.311 0.000 2.401 60 A HA 0.414 4.735 4.320 0.002 0.000 0.310 60 A C -1.293 176.019 177.584 -0.454 0.000 1.075 60 A CA -0.889 50.911 52.037 -0.394 0.000 0.746 60 A CB 0.667 19.546 19.000 -0.202 0.000 1.277 60 A HN 0.760 nan 8.150 nan 0.000 0.425 61 H N 0.250 119.136 119.070 -0.307 0.000 2.819 61 H HA 0.380 4.936 4.556 0.001 0.000 0.303 61 H C -0.351 174.946 175.328 -0.051 0.000 1.058 61 H CA -0.049 55.825 56.048 -0.290 0.000 1.471 61 H CB 0.796 30.179 29.762 -0.633 0.000 1.480 61 H HN 0.297 nan 8.280 nan 0.000 0.517 62 V N 6.247 126.201 119.914 0.066 0.000 2.383 62 V HA 0.258 4.380 4.120 0.002 0.000 0.275 62 V C 0.376 176.599 176.094 0.216 0.000 1.036 62 V CA -0.360 61.993 62.300 0.088 0.000 0.889 62 V CB 0.012 31.760 31.823 -0.126 0.000 0.985 62 V HN 0.649 nan 8.190 nan 0.000 0.459 63 I N 0.656 121.397 120.570 0.285 0.000 2.865 63 I HA 0.614 4.786 4.170 0.002 0.000 0.302 63 I C 0.470 176.779 176.117 0.319 0.000 1.140 63 I CA -0.718 60.773 61.300 0.317 0.000 1.021 63 I CB 2.614 40.822 38.000 0.347 0.000 1.233 63 I HN 0.379 nan 8.210 nan 0.000 0.427 64 E N 1.930 122.284 120.200 0.256 0.000 2.102 64 E HA 0.184 4.535 4.350 0.002 0.000 0.190 64 E C 0.035 176.813 176.600 0.296 0.000 0.971 64 E CA 0.590 57.117 56.400 0.212 0.000 0.821 64 E CB 0.437 30.219 29.700 0.138 0.000 0.777 64 E HN 0.494 nan 8.360 nan 0.000 0.460 65 R N 0.059 120.709 120.500 0.250 0.000 2.740 65 R HA 0.213 4.554 4.340 0.002 0.000 0.282 65 R C -2.173 174.145 176.300 0.030 0.000 0.969 65 R CA -1.904 54.303 56.100 0.179 0.000 0.918 65 R CB 1.355 31.710 30.300 0.092 0.000 1.175 65 R HN -0.134 nan 8.270 nan 0.000 0.464 66 P HA -0.146 nan 4.420 nan 0.000 0.218 66 P C 0.342 177.500 177.300 -0.237 0.000 1.148 66 P CA 1.194 64.080 63.100 -0.356 0.000 0.822 66 P CB 0.361 31.882 31.700 -0.299 0.000 0.784 67 E N -0.138 119.993 120.200 -0.117 0.000 2.267 67 E HA -0.196 4.155 4.350 0.002 0.000 0.197 67 E C 1.671 178.226 176.600 -0.076 0.000 0.998 67 E CA 1.015 57.364 56.400 -0.084 0.000 0.830 67 E CB -0.681 28.997 29.700 -0.038 0.000 0.751 67 E HN 0.466 nan 8.360 nan 0.000 0.491 68 E N -0.328 119.843 120.200 -0.049 0.000 2.347 68 E HA -0.073 4.278 4.350 0.002 0.000 0.196 68 E C 1.678 178.304 176.600 0.043 0.000 1.008 68 E CA 0.448 56.864 56.400 0.026 0.000 0.852 68 E CB -0.056 29.723 29.700 0.132 0.000 0.783 68 E HN 0.375 nan 8.360 nan 0.000 0.505 69 M N 0.127 119.624 119.600 -0.172 0.000 2.159 69 M HA -0.150 4.331 4.480 0.002 0.000 0.263 69 M C 2.128 178.404 176.300 -0.040 0.000 1.063 69 M CA 1.351 56.445 55.300 -0.344 0.000 1.110 69 M CB -0.249 31.852 32.600 -0.831 0.000 1.374 69 M HN 0.002 nan 8.290 nan 0.000 0.411 70 R N 0.783 121.233 120.500 -0.083 0.000 2.119 70 R HA -0.171 4.170 4.340 0.002 0.000 0.246 70 R C 2.122 178.379 176.300 -0.071 0.000 1.146 70 R CA 1.558 57.623 56.100 -0.058 0.000 0.962 70 R CB -0.395 29.861 30.300 -0.073 0.000 0.863 70 R HN 0.426 nan 8.270 nan 0.000 0.442 71 K N -0.519 119.774 120.400 -0.178 0.000 2.103 71 K HA -0.186 4.135 4.320 0.002 0.000 0.207 71 K C 1.323 177.692 176.600 -0.385 0.000 1.048 71 K CA 1.510 57.573 56.287 -0.373 0.000 0.930 71 K CB -0.085 31.996 32.500 -0.698 0.000 0.716 71 K HN 0.320 nan 8.250 nan 0.000 0.444 72 Y N -0.010 120.308 120.300 0.031 0.000 2.457 72 Y HA 0.246 4.797 4.550 0.001 0.000 0.263 72 Y C 0.561 176.515 175.900 0.091 0.000 1.164 72 Y CA -0.218 57.882 58.100 -0.000 0.000 1.274 72 Y CB 0.298 38.706 38.460 -0.087 0.000 1.097 72 Y HN -0.118 nan 8.280 nan 0.000 0.523 73 I N 1.212 121.903 120.570 0.201 0.000 2.330 73 I HA 0.232 4.403 4.170 0.002 0.000 0.289 73 I C -0.458 175.713 176.117 0.091 0.000 1.001 73 I CA -0.575 60.829 61.300 0.172 0.000 1.193 73 I CB 1.267 39.361 38.000 0.157 0.000 1.345 73 I HN 0.046 nan 8.210 nan 0.000 0.461 74 E N 3.734 123.990 120.200 0.093 0.000 2.267 74 E HA 0.215 4.566 4.350 0.002 0.000 0.258 74 E C 0.409 177.042 176.600 0.054 0.000 1.074 74 E CA -0.546 55.892 56.400 0.063 0.000 0.915 74 E CB 0.928 30.669 29.700 0.068 0.000 1.186 74 E HN 0.359 nan 8.360 nan 0.000 0.439 75 E N 0.685 120.909 120.200 0.040 0.000 2.204 75 E HA -0.135 4.216 4.350 0.002 0.000 0.194 75 E C 0.276 176.901 176.600 0.042 0.000 0.989 75 E CA 1.151 57.571 56.400 0.033 0.000 0.824 75 E CB 0.052 29.766 29.700 0.023 0.000 0.756 75 E HN 0.511 nan 8.360 nan 0.000 0.477 76 D N -1.483 118.949 120.400 0.052 0.000 2.424 76 D HA 0.017 4.659 4.640 0.002 0.000 0.220 76 D C -0.354 175.997 176.300 0.085 0.000 1.150 76 D CA -0.158 53.879 54.000 0.061 0.000 0.831 76 D CB -0.471 40.362 40.800 0.054 0.000 0.981 76 D HN -0.210 nan 8.370 nan 0.000 0.500 77 T N 1.261 115.870 114.554 0.093 0.000 2.867 77 T HA 0.098 4.449 4.350 0.002 0.000 0.297 77 T C 1.186 175.964 174.700 0.130 0.000 0.989 77 T CA -0.149 62.024 62.100 0.122 0.000 1.159 77 T CB 1.524 70.468 68.868 0.127 0.000 0.928 77 T HN 0.023 nan 8.240 nan 0.000 0.538 78 R N 1.918 122.530 120.500 0.187 0.000 2.221 78 R HA 0.252 4.593 4.340 0.002 0.000 0.195 78 R C 1.093 177.550 176.300 0.261 0.000 0.956 78 R CA 0.146 56.387 56.100 0.235 0.000 1.064 78 R CB 0.363 30.845 30.300 0.303 0.000 1.049 78 R HN 0.674 nan 8.270 nan 0.000 0.534 79 G N 0.433 109.349 108.800 0.195 0.000 2.638 79 G HA2 0.522 4.483 3.960 0.002 0.000 0.302 79 G HA3 0.522 4.483 3.960 0.002 0.000 0.302 79 G C -1.341 173.480 174.900 -0.130 0.000 1.365 79 G CA -0.256 44.753 45.100 -0.153 0.000 0.987 79 G HN -0.099 nan 8.290 nan 0.000 0.495 80 V N 1.447 121.146 119.914 -0.358 0.000 2.555 80 V HA 0.661 4.782 4.120 0.002 0.000 0.302 80 V C -1.097 174.757 176.094 -0.399 0.000 1.038 80 V CA -0.591 61.644 62.300 -0.108 0.000 0.887 80 V CB 1.383 33.231 31.823 0.042 0.000 0.991 80 V HN 0.605 nan 8.190 nan 0.000 0.434 81 F N 5.029 125.071 119.950 0.153 0.000 2.539 81 F HA 0.689 5.217 4.527 0.002 0.000 0.318 81 F C -0.159 175.755 175.800 0.190 0.000 1.135 81 F CA -0.555 57.522 58.000 0.128 0.000 0.915 81 F CB 1.695 40.696 39.000 0.002 0.000 1.176 81 F HN 0.200 nan 8.300 nan 0.000 0.440 82 I N 2.601 123.354 120.570 0.305 0.000 2.478 82 I HA 0.326 4.497 4.170 0.002 0.000 0.287 82 I C -1.002 175.265 176.117 0.251 0.000 1.042 82 I CA -0.627 60.855 61.300 0.303 0.000 1.067 82 I CB 1.721 39.839 38.000 0.196 0.000 1.233 82 I HN 0.430 nan 8.210 nan 0.000 0.431 83 D N 5.048 125.593 120.400 0.242 0.000 2.326 83 D HA 0.243 4.884 4.640 0.002 0.000 0.251 83 D C 0.199 176.559 176.300 0.100 0.000 1.023 83 D CA 0.229 54.311 54.000 0.137 0.000 0.966 83 D CB 1.161 42.011 40.800 0.084 0.000 1.156 83 D HN 0.474 nan 8.370 nan 0.000 0.494 84 E N 0.528 120.706 120.200 -0.036 0.000 2.360 84 E HA -0.154 4.197 4.350 0.002 0.000 0.238 84 E C 1.349 177.824 176.600 -0.210 0.000 1.186 84 E CA 0.613 56.889 56.400 -0.207 0.000 0.719 84 E CB -1.979 27.635 29.700 -0.143 0.000 1.236 84 E HN 0.412 nan 8.360 nan 0.000 0.386 85 V N -1.193 118.681 119.914 -0.066 0.000 2.720 85 V HA -0.311 3.810 4.120 0.002 0.000 0.256 85 V C 2.511 178.573 176.094 -0.054 0.000 1.082 85 V CA 2.048 64.409 62.300 0.101 0.000 1.101 85 V CB -0.481 31.414 31.823 0.120 0.000 0.693 85 V HN 0.403 nan 8.190 nan 0.000 0.479 86 Q N 0.142 119.710 119.800 -0.387 0.000 2.291 86 Q HA -0.183 4.158 4.340 0.002 0.000 0.206 86 Q C 1.783 177.585 176.000 -0.330 0.000 0.976 86 Q CA 1.818 57.291 55.803 -0.551 0.000 0.875 86 Q CB -0.786 27.094 28.738 -1.430 0.000 0.927 86 Q HN 0.601 nan 8.270 nan 0.000 0.450 87 F N -0.157 119.640 119.950 -0.254 0.000 2.789 87 F HA 0.291 4.819 4.527 0.002 0.000 0.300 87 F C 0.506 176.199 175.800 -0.178 0.000 1.132 87 F CA -1.041 56.826 58.000 -0.222 0.000 1.404 87 F CB -0.228 38.585 39.000 -0.312 0.000 1.114 87 F HN -0.143 nan 8.300 nan 0.000 0.584 88 F N 0.624 120.653 119.950 0.132 0.000 2.382 88 F HA 0.162 4.690 4.527 0.001 0.000 0.331 88 F C 1.154 177.004 175.800 0.083 0.000 1.121 88 F CA -1.115 56.941 58.000 0.092 0.000 1.183 88 F CB 0.077 39.106 39.000 0.049 0.000 1.207 88 F HN -0.188 nan 8.300 nan 0.000 0.555 89 N N 3.177 122.070 118.700 0.321 0.000 2.407 89 N HA -0.031 4.710 4.740 0.002 0.000 0.250 89 N C -1.877 173.724 175.510 0.152 0.000 1.236 89 N CA -0.782 52.380 53.050 0.187 0.000 0.879 89 N CB 1.156 39.729 38.487 0.143 0.000 1.088 89 N HN 0.178 nan 8.380 nan 0.000 0.450 90 P HA -0.102 nan 4.420 nan 0.000 0.226 90 P C 1.154 178.511 177.300 0.094 0.000 1.146 90 P CA 0.869 64.024 63.100 0.093 0.000 0.773 90 P CB -0.048 31.682 31.700 0.051 0.000 0.772 91 S N -0.719 115.026 115.700 0.075 0.000 2.465 91 S HA -0.171 4.300 4.470 0.002 0.000 0.241 91 S C 1.763 176.388 174.600 0.041 0.000 1.000 91 S CA 0.727 58.962 58.200 0.059 0.000 0.964 91 S CB -1.491 61.727 63.200 0.030 0.000 0.763 91 S HN 0.046 nan 8.310 nan 0.000 0.512 92 L N 0.945 122.185 121.223 0.028 0.000 2.127 92 L HA 0.042 4.383 4.340 0.002 0.000 0.211 92 L C 1.987 178.863 176.870 0.010 0.000 1.089 92 L CA 1.531 56.344 54.840 -0.045 0.000 0.757 92 L CB -1.071 40.953 42.059 -0.058 0.000 0.899 92 L HN 0.388 nan 8.230 nan 0.000 0.434 93 F N 0.280 120.195 119.950 -0.058 0.000 2.095 93 F HA -0.232 4.296 4.527 0.002 0.000 0.298 93 F C 2.355 178.117 175.800 -0.063 0.000 1.104 93 F CA 1.999 59.967 58.000 -0.054 0.000 1.232 93 F CB -0.093 38.887 39.000 -0.033 0.000 0.987 93 F HN 0.139 nan 8.300 nan 0.000 0.475 94 E N 0.033 120.287 120.200 0.089 0.000 2.152 94 E HA -0.102 4.249 4.350 0.002 0.000 0.192 94 E C 2.534 179.063 176.600 -0.119 0.000 0.983 94 E CA 1.091 57.467 56.400 -0.040 0.000 0.818 94 E CB -0.652 29.085 29.700 0.063 0.000 0.758 94 E HN 0.359 nan 8.360 nan 0.000 0.467 95 V N 0.972 120.822 119.914 -0.107 0.000 2.343 95 V HA -0.201 3.920 4.120 0.002 0.000 0.247 95 V C 2.525 178.513 176.094 -0.178 0.000 1.051 95 V CA 1.233 63.448 62.300 -0.140 0.000 1.036 95 V CB -0.452 31.271 31.823 -0.167 0.000 0.654 95 V HN 0.062 nan 8.190 nan 0.000 0.451 96 V N -0.089 119.700 119.914 -0.209 0.000 2.358 96 V HA -0.273 3.848 4.120 0.002 0.000 0.246 96 V C 2.431 178.368 176.094 -0.261 0.000 1.047 96 V CA 2.261 64.421 62.300 -0.232 0.000 1.035 96 V CB -0.664 31.019 31.823 -0.234 0.000 0.658 96 V HN 0.554 nan 8.190 nan 0.000 0.452 97 K N 0.266 120.462 120.400 -0.340 0.000 2.063 97 K HA -0.303 4.018 4.320 0.002 0.000 0.208 97 K C 1.937 178.417 176.600 -0.200 0.000 1.048 97 K CA 2.341 58.434 56.287 -0.322 0.000 0.928 97 K CB -0.316 31.942 32.500 -0.403 0.000 0.713 97 K HN 0.571 nan 8.250 nan 0.000 0.442 98 D N 0.250 120.551 120.400 -0.165 0.000 2.117 98 D HA -0.159 4.482 4.640 0.002 0.000 0.197 98 D C 2.014 178.251 176.300 -0.105 0.000 0.987 98 D CA 1.134 55.065 54.000 -0.115 0.000 0.829 98 D CB 0.031 40.774 40.800 -0.096 0.000 0.961 98 D HN 0.232 nan 8.370 nan 0.000 0.460 99 L N -0.099 121.052 121.223 -0.120 0.000 2.017 99 L HA -0.154 4.187 4.340 0.002 0.000 0.208 99 L C 2.617 179.424 176.870 -0.104 0.000 1.073 99 L CA 0.749 55.528 54.840 -0.102 0.000 0.745 99 L CB -0.521 41.470 42.059 -0.114 0.000 0.894 99 L HN 0.207 nan 8.230 nan 0.000 0.432 100 L N -0.496 120.646 121.223 -0.136 0.000 2.046 100 L HA -0.238 4.103 4.340 0.002 0.000 0.208 100 L C 2.240 179.051 176.870 -0.098 0.000 1.077 100 L CA 1.102 55.864 54.840 -0.131 0.000 0.747 100 L CB -0.742 41.219 42.059 -0.163 0.000 0.896 100 L HN 0.286 nan 8.230 nan 0.000 0.432 101 D N 0.250 120.592 120.400 -0.096 0.000 2.182 101 D HA -0.151 4.490 4.640 0.002 0.000 0.201 101 D C 2.141 178.409 176.300 -0.053 0.000 0.986 101 D CA 1.123 55.080 54.000 -0.072 0.000 0.847 101 D CB -0.114 40.642 40.800 -0.072 0.000 0.942 101 D HN 0.306 nan 8.370 nan 0.000 0.467 102 R N -0.623 119.845 120.500 -0.052 0.000 2.313 102 R HA 0.194 4.535 4.340 0.002 0.000 0.199 102 R C 1.256 177.542 176.300 -0.024 0.000 0.958 102 R CA 0.550 56.629 56.100 -0.034 0.000 1.047 102 R CB 0.416 30.698 30.300 -0.031 0.000 0.955 102 R HN 0.161 nan 8.270 nan 0.000 0.481 103 G N 1.137 109.918 108.800 -0.032 0.000 2.175 103 G HA2 -0.251 3.710 3.960 0.002 0.000 0.244 103 G HA3 -0.251 3.710 3.960 0.002 0.000 0.244 103 G C 0.146 175.041 174.900 -0.008 0.000 0.982 103 G CA -0.420 44.670 45.100 -0.018 0.000 0.641 103 G HN 0.216 nan 8.290 nan 0.000 0.527 104 I N 2.088 122.644 120.570 -0.024 0.000 2.342 104 I HA 0.281 4.453 4.170 0.002 0.000 0.291 104 I C -0.235 175.837 176.117 -0.074 0.000 1.010 104 I CA -0.843 60.447 61.300 -0.017 0.000 1.308 104 I CB 0.866 38.855 38.000 -0.018 0.000 1.400 104 I HN -0.043 nan 8.210 nan 0.000 0.488 105 D N 6.105 126.471 120.400 -0.056 0.000 2.382 105 D HA 0.268 4.909 4.640 0.002 0.000 0.245 105 D C -0.350 175.739 176.300 -0.351 0.000 1.120 105 D CA 0.096 53.979 54.000 -0.195 0.000 0.890 105 D CB 1.834 42.621 40.800 -0.023 0.000 1.201 105 D HN 0.052 nan 8.370 nan 0.000 0.433 106 V N 2.508 122.101 119.914 -0.535 0.000 2.656 106 V HA 0.451 4.572 4.120 0.002 0.000 0.307 106 V C -0.577 175.057 176.094 -0.767 0.000 1.051 106 V CA -0.832 61.166 62.300 -0.503 0.000 0.893 106 V CB 1.365 32.997 31.823 -0.318 0.000 0.999 106 V HN 0.326 nan 8.190 nan 0.000 0.426 107 F N 2.337 121.994 119.950 -0.489 0.000 2.477 107 F HA 0.610 5.138 4.527 0.002 0.000 0.335 107 F C 0.044 175.764 175.800 -0.133 0.000 1.130 107 F CA -0.479 57.326 58.000 -0.326 0.000 0.948 107 F CB 1.674 40.481 39.000 -0.321 0.000 1.154 107 F HN 0.360 nan 8.300 nan 0.000 0.439 108 C N 2.773 122.108 119.300 0.058 0.000 2.455 108 C HA 0.906 5.367 4.460 0.002 0.000 0.320 108 C C 0.023 175.071 174.990 0.098 0.000 1.226 108 C CA -0.718 58.345 59.018 0.075 0.000 1.569 108 C CB 0.713 28.463 27.740 0.016 0.000 2.200 108 C HN 0.919 nan 8.230 nan 0.000 0.491 109 A N 2.360 125.241 122.820 0.102 0.000 2.355 109 A HA 1.017 5.338 4.320 0.002 0.000 0.317 109 A C -0.136 177.444 177.584 -0.007 0.000 1.094 109 A CA 0.012 52.087 52.037 0.064 0.000 0.764 109 A CB 1.226 20.276 19.000 0.083 0.000 1.230 109 A HN 1.517 nan 8.150 nan 0.000 0.448 110 G N 0.100 108.866 108.800 -0.058 0.000 2.466 110 G HA2 0.492 4.453 3.960 0.002 0.000 0.291 110 G HA3 0.492 4.453 3.960 0.002 0.000 0.291 110 G C -1.319 173.473 174.900 -0.180 0.000 1.460 110 G CA -0.903 44.093 45.100 -0.174 0.000 0.791 110 G HN 0.738 nan 8.290 nan 0.000 0.505 111 L N 1.086 122.120 121.223 -0.315 0.000 2.416 111 L HA 0.205 4.547 4.340 0.002 0.000 0.272 111 L C 1.344 178.215 176.870 0.002 0.000 1.161 111 L CA -0.542 54.189 54.840 -0.182 0.000 0.845 111 L CB 0.981 42.884 42.059 -0.260 0.000 1.119 111 L HN 0.847 nan 8.230 nan 0.000 0.464 112 D N 2.462 122.909 120.400 0.079 0.000 2.183 112 D HA 0.014 4.655 4.640 0.002 0.000 0.205 112 D C 0.316 176.724 176.300 0.181 0.000 0.962 112 D CA 0.932 55.002 54.000 0.117 0.000 0.849 112 D CB 0.156 40.982 40.800 0.043 0.000 0.978 112 D HN 0.245 nan 8.370 nan 0.000 0.488 113 L N 0.325 121.647 121.223 0.165 0.000 2.388 113 L HA 0.400 4.741 4.340 0.002 0.000 0.264 113 L C 0.387 177.266 176.870 0.015 0.000 0.998 113 L CA -1.094 53.753 54.840 0.011 0.000 0.817 113 L CB 2.261 44.293 42.059 -0.045 0.000 1.338 113 L HN -0.045 nan 8.230 nan 0.000 0.414 114 T N -3.616 110.735 114.554 -0.338 0.000 2.726 114 T HA 0.033 4.384 4.350 0.002 0.000 0.294 114 T C 1.329 176.020 174.700 -0.014 0.000 1.013 114 T CA -0.040 61.915 62.100 -0.243 0.000 0.996 114 T CB 0.428 69.009 68.868 -0.479 0.000 1.016 114 T HN 0.814 nan 8.240 nan 0.000 0.529 115 H N 0.068 119.206 119.070 0.114 0.000 2.545 115 H HA 0.084 4.641 4.556 0.002 0.000 0.282 115 H C 0.993 176.462 175.328 0.235 0.000 1.020 115 H CA 0.880 57.061 56.048 0.222 0.000 1.243 115 H CB -0.108 29.848 29.762 0.323 0.000 1.377 115 H HN 0.652 nan 8.280 nan 0.000 0.581 116 K N 0.599 120.808 120.400 -0.318 0.000 2.410 116 K HA 0.054 4.375 4.320 0.002 0.000 0.200 116 K C 0.042 176.593 176.600 -0.082 0.000 1.023 116 K CA -0.058 56.136 56.287 -0.155 0.000 1.149 116 K CB 0.544 32.870 32.500 -0.289 0.000 0.859 116 K HN 0.260 nan 8.250 nan 0.000 0.514 117 Q N 0.109 119.842 119.800 -0.110 0.000 2.494 117 Q HA -0.209 4.132 4.340 0.002 0.000 0.272 117 Q C -1.124 174.783 176.000 -0.155 0.000 1.145 117 Q CA 0.430 56.141 55.803 -0.153 0.000 0.943 117 Q CB -1.977 26.640 28.738 -0.201 0.000 1.338 117 Q HN 0.471 nan 8.270 nan 0.000 0.492 118 N N 1.018 119.596 118.700 -0.203 0.000 2.487 118 N HA 0.395 5.136 4.740 0.002 0.000 0.292 118 N C -2.682 172.670 175.510 -0.264 0.000 1.108 118 N CA -1.717 51.207 53.050 -0.211 0.000 0.956 118 N CB 1.094 39.444 38.487 -0.228 0.000 1.176 118 N HN -0.112 nan 8.380 nan 0.000 0.484 119 P HA 0.088 nan 4.420 nan 0.000 0.276 119 P C -0.931 176.257 177.300 -0.187 0.000 1.230 119 P CA -0.033 62.986 63.100 -0.136 0.000 0.776 119 P CB 0.349 32.010 31.700 -0.065 0.000 0.888 120 F N 1.705 121.635 119.950 -0.034 0.000 2.471 120 F HA 0.075 4.603 4.527 0.002 0.000 0.365 120 F C 1.988 177.779 175.800 -0.015 0.000 1.095 120 F CA 0.380 58.365 58.000 -0.025 0.000 1.174 120 F CB 0.248 39.216 39.000 -0.053 0.000 1.105 120 F HN 0.491 nan 8.300 nan 0.000 0.535 121 E N 1.756 122.056 120.200 0.166 0.000 2.058 121 E HA -0.218 4.133 4.350 0.002 0.000 0.194 121 E C 1.538 178.194 176.600 0.093 0.000 0.997 121 E CA 2.069 58.523 56.400 0.089 0.000 0.801 121 E CB 0.158 29.898 29.700 0.066 0.000 0.746 121 E HN 0.732 nan 8.360 nan 0.000 0.450 122 T N 0.094 114.726 114.554 0.131 0.000 2.777 122 T HA -0.110 4.241 4.350 0.002 0.000 0.266 122 T C 1.869 176.628 174.700 0.097 0.000 1.040 122 T CA 1.703 63.871 62.100 0.113 0.000 1.141 122 T CB -0.432 68.519 68.868 0.138 0.000 0.868 122 T HN 0.264 nan 8.240 nan 0.000 0.444 123 T N 2.077 116.685 114.554 0.091 0.000 2.746 123 T HA -0.008 4.344 4.350 0.002 0.000 0.267 123 T C 2.425 177.166 174.700 0.067 0.000 1.039 123 T CA 1.070 63.208 62.100 0.064 0.000 1.142 123 T CB -0.542 68.356 68.868 0.049 0.000 0.866 123 T HN 0.425 nan 8.240 nan 0.000 0.444 124 A N 1.540 124.402 122.820 0.069 0.000 1.883 124 A HA -0.029 4.293 4.320 0.002 0.000 0.217 124 A C 2.316 179.920 177.584 0.034 0.000 1.186 124 A CA 1.292 53.352 52.037 0.039 0.000 0.624 124 A CB -0.916 18.096 19.000 0.020 0.000 0.822 124 A HN 0.485 nan 8.150 nan 0.000 0.444 125 L N -0.922 120.320 121.223 0.032 0.000 2.046 125 L HA -0.177 4.164 4.340 0.002 0.000 0.208 125 L C 2.547 179.549 176.870 0.221 0.000 1.077 125 L CA 1.087 55.940 54.840 0.022 0.000 0.747 125 L CB -0.561 41.465 42.059 -0.055 0.000 0.896 125 L HN 0.359 nan 8.230 nan 0.000 0.432 126 L N -0.698 120.635 121.223 0.183 0.000 2.109 126 L HA -0.181 4.160 4.340 0.002 0.000 0.207 126 L C 2.486 179.406 176.870 0.084 0.000 1.086 126 L CA 0.838 55.766 54.840 0.146 0.000 0.760 126 L CB -0.319 41.782 42.059 0.071 0.000 0.910 126 L HN 0.236 nan 8.230 nan 0.000 0.437 127 L N -0.429 120.832 121.223 0.064 0.000 2.079 127 L HA -0.225 4.116 4.340 0.002 0.000 0.210 127 L C 2.871 179.770 176.870 0.048 0.000 1.081 127 L CA 1.623 56.486 54.840 0.038 0.000 0.752 127 L CB -0.599 41.477 42.059 0.029 0.000 0.896 127 L HN 0.417 nan 8.230 nan 0.000 0.433 128 S N -0.179 115.569 115.700 0.080 0.000 2.402 128 S HA -0.180 4.291 4.470 0.002 0.000 0.229 128 S C 1.862 176.536 174.600 0.123 0.000 1.021 128 S CA 0.892 59.147 58.200 0.090 0.000 0.974 128 S CB -0.470 62.779 63.200 0.082 0.000 0.800 128 S HN 0.303 nan 8.310 nan 0.000 0.484 129 L N 1.907 123.230 121.223 0.168 0.000 2.341 129 L HA 0.462 4.803 4.340 0.002 0.000 0.214 129 L C 1.245 178.092 176.870 -0.040 0.000 1.115 129 L CA 0.384 55.256 54.840 0.054 0.000 0.820 129 L CB -1.086 40.920 42.059 -0.089 0.000 0.944 129 L HN 0.404 nan 8.230 nan 0.000 0.452 130 A N -0.352 122.450 122.820 -0.030 0.000 2.531 130 A HA 0.000 4.321 4.320 0.002 0.000 0.236 130 A C 1.028 178.569 177.584 -0.072 0.000 1.062 130 A CA 0.395 52.389 52.037 -0.071 0.000 0.760 130 A CB -0.089 18.878 19.000 -0.054 0.000 0.995 130 A HN 0.468 nan 8.150 nan 0.000 0.501 131 D N 0.492 120.829 120.400 -0.105 0.000 2.162 131 D HA 0.002 4.643 4.640 0.002 0.000 0.203 131 D C 0.072 176.331 176.300 -0.069 0.000 0.967 131 D CA 1.506 55.453 54.000 -0.088 0.000 0.840 131 D CB 0.232 40.962 40.800 -0.115 0.000 0.972 131 D HN 0.534 nan 8.370 nan 0.000 0.482 132 T N 0.520 115.025 114.554 -0.082 0.000 2.916 132 T HA 0.416 4.767 4.350 0.002 0.000 0.298 132 T C -0.622 174.058 174.700 -0.032 0.000 1.031 132 T CA -0.542 61.531 62.100 -0.045 0.000 0.993 132 T CB 3.081 71.921 68.868 -0.045 0.000 1.045 132 T HN -0.333 nan 8.240 nan 0.000 0.454 133 V N 4.190 124.104 119.914 -0.000 0.000 2.487 133 V HA 0.540 4.661 4.120 0.002 0.000 0.298 133 V C -0.502 175.618 176.094 0.042 0.000 1.028 133 V CA -0.765 61.543 62.300 0.014 0.000 0.860 133 V CB 1.627 33.456 31.823 0.010 0.000 0.991 133 V HN 0.791 nan 8.190 nan 0.000 0.427 134 I N 5.442 126.051 120.570 0.064 0.000 2.371 134 I HA 0.359 4.531 4.170 0.002 0.000 0.282 134 I C 0.134 176.289 176.117 0.065 0.000 1.031 134 I CA -0.604 60.748 61.300 0.087 0.000 1.180 134 I CB 0.968 39.057 38.000 0.148 0.000 1.336 134 I HN 0.381 nan 8.210 nan 0.000 0.467 135 K N 6.509 126.934 120.400 0.042 0.000 2.349 135 K HA 0.292 4.613 4.320 0.002 0.000 0.288 135 K C -0.230 176.383 176.600 0.022 0.000 1.058 135 K CA -0.473 55.828 56.287 0.023 0.000 0.953 135 K CB 0.991 33.493 32.500 0.005 0.000 0.997 135 K HN 0.332 nan 8.250 nan 0.000 0.477 136 K N 2.998 123.411 120.400 0.021 0.000 2.110 136 K HA 0.338 4.659 4.320 0.002 0.000 0.263 136 K C 0.244 176.822 176.600 -0.037 0.000 0.975 136 K CA -0.526 55.774 56.287 0.021 0.000 0.895 136 K CB 1.637 34.167 32.500 0.051 0.000 1.060 136 K HN 0.364 nan 8.250 nan 0.000 0.448 137 K N 0.536 120.868 120.400 -0.114 0.000 2.238 137 K HA 0.680 5.001 4.320 0.002 0.000 0.239 137 K C -0.538 175.977 176.600 -0.141 0.000 0.987 137 K CA -0.844 55.284 56.287 -0.265 0.000 0.857 137 K CB 1.994 34.090 32.500 -0.673 0.000 1.154 137 K HN 0.678 nan 8.250 nan 0.000 0.439 138 A N 0.818 123.597 122.820 -0.068 0.000 2.387 138 A HA 0.565 4.886 4.320 0.002 0.000 0.303 138 A C -0.775 176.923 177.584 0.190 0.000 1.145 138 A CA -0.710 51.420 52.037 0.156 0.000 0.801 138 A CB 1.077 20.200 19.000 0.205 0.000 1.342 138 A HN 0.376 nan 8.150 nan 0.000 0.440 139 V N 0.401 120.495 119.914 0.300 0.000 2.555 139 V HA 0.158 4.279 4.120 0.002 0.000 0.286 139 V C 0.646 176.834 176.094 0.158 0.000 1.044 139 V CA -0.466 61.982 62.300 0.246 0.000 1.026 139 V CB 0.766 32.697 31.823 0.180 0.000 0.981 139 V HN 0.921 nan 8.190 nan 0.000 0.480 140 C N 5.968 125.346 119.300 0.130 0.000 2.629 140 C HA 0.088 4.549 4.460 0.002 0.000 0.410 140 C C 2.032 177.094 174.990 0.120 0.000 1.339 140 C CA -0.316 58.777 59.018 0.126 0.000 1.810 140 C CB -0.971 26.830 27.740 0.102 0.000 2.549 140 C HN 1.050 nan 8.230 nan 0.000 0.589 141 H N 4.053 123.149 119.070 0.043 0.000 2.456 141 H HA -0.090 4.467 4.556 0.002 0.000 0.296 141 H C 2.245 177.583 175.328 0.016 0.000 1.079 141 H CA 2.317 58.372 56.048 0.011 0.000 1.322 141 H CB 0.149 29.912 29.762 0.002 0.000 1.388 141 H HN 0.834 nan 8.280 nan 0.000 0.538 142 R N -0.005 120.577 120.500 0.136 0.000 2.074 142 R HA -0.032 4.309 4.340 0.002 0.000 0.218 142 R C 2.622 178.941 176.300 0.031 0.000 1.137 142 R CA 1.295 57.447 56.100 0.086 0.000 0.998 142 R CB -0.233 30.133 30.300 0.109 0.000 0.895 142 R HN 0.390 nan 8.270 nan 0.000 0.442 143 C N -1.516 117.810 119.300 0.043 0.000 2.926 143 C HA 0.538 4.999 4.460 0.002 0.000 0.272 143 C C 1.520 176.525 174.990 0.025 0.000 1.249 143 C CA -0.043 58.994 59.018 0.031 0.000 1.691 143 C CB 0.007 27.773 27.740 0.042 0.000 1.983 143 C HN 0.713 nan 8.230 nan 0.000 0.615 144 G N 0.920 109.736 108.800 0.026 0.000 2.184 144 G HA2 -0.195 3.766 3.960 0.002 0.000 0.264 144 G HA3 -0.195 3.766 3.960 0.002 0.000 0.264 144 G C -0.166 174.770 174.900 0.060 0.000 0.975 144 G CA 0.674 45.790 45.100 0.026 0.000 0.642 144 G HN 0.663 nan 8.290 nan 0.000 0.536 145 E N -0.830 119.414 120.200 0.074 0.000 2.349 145 E HA 0.314 4.666 4.350 0.002 0.000 0.262 145 E C -0.218 176.482 176.600 0.167 0.000 1.088 145 E CA -0.832 55.629 56.400 0.102 0.000 0.899 145 E CB 0.546 30.292 29.700 0.076 0.000 1.044 145 E HN 0.197 nan 8.360 nan 0.000 0.420 146 Y N 3.646 123.963 120.300 0.027 0.000 2.735 146 Y HA 0.071 4.622 4.550 0.002 0.000 0.354 146 Y C 0.257 176.179 175.900 0.037 0.000 1.288 146 Y CA -0.468 57.652 58.100 0.033 0.000 1.836 146 Y CB -0.847 37.630 38.460 0.027 0.000 1.920 146 Y HN 0.354 nan 8.280 nan 0.000 0.438 147 N N 1.126 119.791 118.700 -0.058 0.000 2.110 147 N HA 0.170 4.911 4.740 0.002 0.000 0.230 147 N C -0.673 174.800 175.510 -0.062 0.000 1.353 147 N CA 0.050 53.048 53.050 -0.086 0.000 0.807 147 N CB -0.311 38.172 38.487 -0.007 0.000 1.244 147 N HN 0.239 nan 8.380 nan 0.000 0.504 148 A N 0.599 123.388 122.820 -0.051 0.000 2.354 148 A HA 0.522 4.843 4.320 0.002 0.000 0.281 148 A C 1.061 178.631 177.584 -0.023 0.000 1.174 148 A CA 0.247 52.290 52.037 0.010 0.000 0.828 148 A CB 0.165 19.214 19.000 0.081 0.000 1.099 148 A HN 0.409 nan 8.150 nan 0.000 0.516 149 T N 0.294 114.844 114.554 -0.007 0.000 3.043 149 T HA 0.448 4.799 4.350 0.002 0.000 0.272 149 T C 0.199 174.895 174.700 -0.007 0.000 0.990 149 T CA 0.035 62.121 62.100 -0.024 0.000 0.897 149 T CB -0.464 68.378 68.868 -0.044 0.000 1.111 149 T HN 0.379 nan 8.240 nan 0.000 0.529 150 L N 1.056 122.297 121.223 0.031 0.000 2.333 150 L HA 0.674 5.015 4.340 0.002 0.000 0.263 150 L C -0.714 176.249 176.870 0.155 0.000 1.014 150 L CA -1.071 53.797 54.840 0.047 0.000 0.820 150 L CB 2.471 44.513 42.059 -0.029 0.000 1.352 150 L HN -0.048 nan 8.230 nan 0.000 0.421 151 T N 2.204 116.875 114.554 0.195 0.000 2.797 151 T HA 0.586 4.937 4.350 0.002 0.000 0.279 151 T C -0.721 174.220 174.700 0.400 0.000 0.991 151 T CA -0.357 61.897 62.100 0.257 0.000 0.979 151 T CB 1.824 70.780 68.868 0.146 0.000 0.943 151 T HN 0.315 nan 8.240 nan 0.000 0.444 152 L N 2.735 124.167 121.223 0.348 0.000 2.346 152 L HA 0.614 4.955 4.340 0.002 0.000 0.276 152 L C -0.269 176.724 176.870 0.205 0.000 1.006 152 L CA -0.832 54.158 54.840 0.249 0.000 0.817 152 L CB 1.467 43.557 42.059 0.050 0.000 1.272 152 L HN 0.461 nan 8.230 nan 0.000 0.421 153 K N 3.174 123.633 120.400 0.098 0.000 2.227 153 K HA 0.341 4.662 4.320 0.002 0.000 0.280 153 K C 0.359 176.850 176.600 -0.181 0.000 1.041 153 K CA -0.319 55.865 56.287 -0.171 0.000 0.905 153 K CB 1.274 33.417 32.500 -0.595 0.000 1.068 153 K HN 0.598 nan 8.250 nan 0.000 0.470 154 V N 0.348 120.135 119.914 -0.211 0.000 3.645 154 V HA 0.505 4.626 4.120 0.002 0.000 0.275 154 V C 0.099 176.099 176.094 -0.157 0.000 1.356 154 V CA 0.275 62.482 62.300 -0.155 0.000 1.051 154 V CB 0.215 31.955 31.823 -0.138 0.000 0.828 154 V HN 0.622 nan 8.190 nan 0.000 0.441 155 A N -1.046 121.647 122.820 -0.212 0.000 2.609 155 A HA 0.877 5.198 4.320 0.002 0.000 0.291 155 A C 0.226 177.687 177.584 -0.205 0.000 1.096 155 A CA 0.080 52.015 52.037 -0.169 0.000 0.684 155 A CB 0.854 19.774 19.000 -0.133 0.000 1.282 155 A HN 1.981 nan 8.150 nan 0.000 0.412 156 G N -0.835 107.882 108.800 -0.139 0.000 2.615 156 G HA2 0.432 4.393 3.960 0.002 0.000 0.218 156 G HA3 0.432 4.393 3.960 0.002 0.000 0.218 156 G C 0.570 175.410 174.900 -0.100 0.000 1.339 156 G CA 0.091 45.118 45.100 -0.121 0.000 0.884 156 G HN 2.253 nan 8.290 nan 0.000 0.559 157 G N -1.184 107.572 108.800 -0.073 0.000 2.537 157 G HA2 0.619 4.580 3.960 0.002 0.000 0.297 157 G HA3 0.619 4.580 3.960 0.002 0.000 0.297 157 G C 0.885 175.772 174.900 -0.021 0.000 1.310 157 G CA 0.755 45.834 45.100 -0.034 0.000 1.027 157 G HN 1.381 nan 8.290 nan 0.000 0.505 158 E N -0.566 119.659 120.200 0.042 0.000 2.502 158 E HA 0.005 4.356 4.350 0.002 0.000 0.194 158 E C 0.486 177.231 176.600 0.241 0.000 1.062 158 E CA -0.160 56.324 56.400 0.140 0.000 0.867 158 E CB -0.086 29.688 29.700 0.123 0.000 0.888 158 E HN 0.549 nan 8.360 nan 0.000 0.510 159 E N 1.971 122.268 120.200 0.162 0.000 2.442 159 E HA -0.103 4.248 4.350 0.002 0.000 0.262 159 E C -0.089 176.714 176.600 0.337 0.000 1.004 159 E CA 0.322 56.831 56.400 0.183 0.000 0.928 159 E CB 0.872 30.640 29.700 0.113 0.000 0.937 159 E HN 0.289 nan 8.360 nan 0.000 0.446 160 E N 1.127 121.480 120.200 0.254 0.000 2.385 160 E HA 0.062 4.413 4.350 0.002 0.000 0.194 160 E C 0.072 176.875 176.600 0.339 0.000 1.013 160 E CA 0.103 56.663 56.400 0.268 0.000 0.866 160 E CB 0.274 29.994 29.700 0.033 0.000 0.832 160 E HN 0.422 nan 8.360 nan 0.000 0.500 161 I N 1.909 122.644 120.570 0.274 0.000 2.328 161 I HA 0.257 4.428 4.170 0.002 0.000 0.287 161 I C -0.576 175.658 176.117 0.194 0.000 1.012 161 I CA -0.427 61.035 61.300 0.270 0.000 1.195 161 I CB 1.006 39.100 38.000 0.158 0.000 1.350 161 I HN -0.152 nan 8.210 nan 0.000 0.464 162 D N 5.978 126.531 120.400 0.255 0.000 2.312 162 D HA 0.143 4.785 4.640 0.002 0.000 0.229 162 D C -0.938 175.528 176.300 0.277 0.000 1.337 162 D CA -0.158 53.966 54.000 0.207 0.000 0.964 162 D CB 1.541 42.463 40.800 0.203 0.000 1.456 162 D HN 0.058 nan 8.370 nan 0.000 0.547 163 V N 2.416 122.414 119.914 0.141 0.000 2.673 163 V HA 0.705 4.827 4.120 0.002 0.000 0.303 163 V C 1.353 177.559 176.094 0.187 0.000 1.046 163 V CA 1.112 63.499 62.300 0.146 0.000 1.126 163 V CB 0.806 32.637 31.823 0.014 0.000 0.934 163 V HN 0.731 nan 8.190 nan 0.000 0.487 164 G N 2.803 111.744 108.800 0.236 0.000 2.320 164 G HA2 0.596 4.557 3.960 0.002 0.000 0.296 164 G HA3 0.596 4.557 3.960 0.002 0.000 0.296 164 G C -0.427 174.630 174.900 0.262 0.000 1.306 164 G CA 0.052 45.288 45.100 0.227 0.000 0.836 164 G HN 0.981 nan 8.290 nan 0.000 0.517 165 G N -1.640 107.305 108.800 0.241 0.000 3.340 165 G HA2 0.447 4.408 3.960 0.002 0.000 0.176 165 G HA3 0.447 4.408 3.960 0.002 0.000 0.176 165 G C 0.633 175.738 174.900 0.342 0.000 1.103 165 G CA 0.368 45.630 45.100 0.270 0.000 0.779 165 G HN 0.627 nan 8.290 nan 0.000 0.673 166 Q N 0.413 120.391 119.800 0.297 0.000 2.364 166 Q HA -0.060 4.281 4.340 0.002 0.000 0.209 166 Q C 2.246 178.302 176.000 0.093 0.000 0.977 166 Q CA 1.352 57.281 55.803 0.210 0.000 0.885 166 Q CB 0.111 28.917 28.738 0.113 0.000 0.941 166 Q HN 0.669 nan 8.270 nan 0.000 0.464 167 E N 0.745 120.988 120.200 0.071 0.000 2.338 167 E HA -0.186 4.165 4.350 0.002 0.000 0.197 167 E C 0.836 177.397 176.600 -0.066 0.000 1.007 167 E CA 1.171 57.573 56.400 0.004 0.000 0.849 167 E CB 0.149 29.852 29.700 0.004 0.000 0.774 167 E HN 0.294 nan 8.360 nan 0.000 0.506 168 K N -1.280 119.059 120.400 -0.101 0.000 2.511 168 K HA 0.190 4.511 4.320 0.002 0.000 0.209 168 K C -0.470 175.842 176.600 -0.480 0.000 1.301 168 K CA -0.003 56.060 56.287 -0.373 0.000 0.967 168 K CB 0.949 33.071 32.500 -0.630 0.000 1.109 168 K HN -0.048 nan 8.250 nan 0.000 0.561 169 Y N 1.118 121.453 120.300 0.059 0.000 2.477 169 Y HA 0.473 5.024 4.550 0.002 0.000 0.347 169 Y C -0.199 175.813 175.900 0.185 0.000 0.981 169 Y CA -1.523 56.640 58.100 0.106 0.000 1.033 169 Y CB 1.529 40.069 38.460 0.134 0.000 1.245 169 Y HN -0.082 nan 8.280 nan 0.000 0.455 170 I N -0.190 120.552 120.570 0.286 0.000 2.892 170 I HA 1.024 5.195 4.170 0.002 0.000 0.306 170 I C -0.876 175.422 176.117 0.302 0.000 1.078 170 I CA -1.335 60.058 61.300 0.155 0.000 1.032 170 I CB 2.248 40.077 38.000 -0.284 0.000 1.229 170 I HN 0.623 nan 8.210 nan 0.000 0.435 171 A N 4.277 127.288 122.820 0.319 0.000 2.290 171 A HA 0.782 5.103 4.320 0.002 0.000 0.310 171 A C -0.244 177.473 177.584 0.222 0.000 1.202 171 A CA -0.422 51.796 52.037 0.303 0.000 0.837 171 A CB 0.897 20.109 19.000 0.353 0.000 1.139 171 A HN 1.077 nan 8.150 nan 0.000 0.509 172 V N -0.056 119.982 119.914 0.206 0.000 3.078 172 V HA 0.681 4.802 4.120 0.002 0.000 0.311 172 V C 0.402 176.585 176.094 0.148 0.000 1.138 172 V CA -0.970 61.440 62.300 0.185 0.000 1.007 172 V CB 0.413 32.361 31.823 0.208 0.000 1.045 172 V HN 1.492 nan 8.190 nan 0.000 0.432 173 C N 2.130 121.500 119.300 0.116 0.000 2.633 173 C HA 0.550 5.011 4.460 0.002 0.000 0.345 173 C C 2.028 177.077 174.990 0.099 0.000 1.384 173 C CA 0.222 59.287 59.018 0.078 0.000 2.418 173 C CB 0.340 28.114 27.740 0.056 0.000 2.425 173 C HN 1.215 nan 8.230 nan 0.000 0.705 174 R N 0.424 120.954 120.500 0.049 0.000 2.081 174 R HA -0.106 4.236 4.340 0.002 0.000 0.235 174 R C 1.649 178.007 176.300 0.096 0.000 1.131 174 R CA 2.289 58.411 56.100 0.036 0.000 0.960 174 R CB -0.417 29.873 30.300 -0.017 0.000 0.856 174 R HN 0.850 nan 8.270 nan 0.000 0.436 175 D N 0.023 120.469 120.400 0.076 0.000 2.117 175 D HA -0.146 4.495 4.640 0.002 0.000 0.197 175 D C 1.934 178.294 176.300 0.101 0.000 0.987 175 D CA 1.281 55.328 54.000 0.078 0.000 0.829 175 D CB -0.423 40.410 40.800 0.054 0.000 0.961 175 D HN 0.331 nan 8.370 nan 0.000 0.460 176 C N 0.293 119.659 119.300 0.110 0.000 2.440 176 C HA -0.138 4.323 4.460 0.002 0.000 0.278 176 C C 2.521 177.595 174.990 0.139 0.000 1.295 176 C CA -0.058 59.026 59.018 0.110 0.000 1.738 176 C CB -1.205 26.599 27.740 0.107 0.000 1.987 176 C HN 0.378 nan 8.230 nan 0.000 0.492 177 Y N 2.610 122.938 120.300 0.046 0.000 2.128 177 Y HA -0.203 4.348 4.550 0.002 0.000 0.284 177 Y C 2.362 178.286 175.900 0.039 0.000 1.154 177 Y CA 1.985 60.114 58.100 0.048 0.000 1.149 177 Y CB -0.357 38.131 38.460 0.047 0.000 0.976 177 Y HN 0.321 nan 8.280 nan 0.000 0.505 178 N N -0.684 118.202 118.700 0.310 0.000 2.188 178 N HA -0.138 4.603 4.740 0.002 0.000 0.184 178 N C 1.757 177.316 175.510 0.082 0.000 1.018 178 N CA 1.831 55.000 53.050 0.198 0.000 0.858 178 N CB -0.740 37.842 38.487 0.158 0.000 0.989 178 N HN 0.367 nan 8.380 nan 0.000 0.426 179 T N 1.885 116.479 114.554 0.067 0.000 2.708 179 T HA 0.001 4.352 4.350 0.002 0.000 0.266 179 T C 2.109 176.813 174.700 0.007 0.000 1.037 179 T CA 0.730 62.851 62.100 0.036 0.000 1.146 179 T CB -0.204 68.687 68.868 0.039 0.000 0.865 179 T HN 0.136 nan 8.240 nan 0.000 0.435 180 L N -0.151 121.063 121.223 -0.014 0.000 2.156 180 L HA 0.021 4.362 4.340 0.002 0.000 0.208 180 L C 1.571 178.390 176.870 -0.085 0.000 1.095 180 L CA 0.738 55.548 54.840 -0.050 0.000 0.770 180 L CB -0.298 41.721 42.059 -0.065 0.000 0.914 180 L HN 0.103 nan 8.230 nan 0.000 0.439 181 K N 0.000 120.327 120.400 -0.122 0.000 2.780 181 K HA 0.000 4.321 4.320 0.002 0.000 0.191 181 K CA 0.000 56.221 56.287 -0.110 0.000 0.838 181 K CB 0.000 32.419 32.500 -0.135 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543